ICLR 2021 Papers

While most neural generative models generate outputs in a single pass, the human creative process is usually one of iterative building and refinement. Recent work has proposed models of editing processes, but these mostly focus on editing sequential data and/or only model a single editing pass. In this paper, we present a generic model for incremental editing of structured data (i.e. ''structural edits''). Particularly, we focus on tree-structured data, taking abstract syntax trees of computer programs as our canonical example. Our editor learns to iteratively generate tree edits (e.g. deleting or adding a subtree) and applies them to the partially edited data, thereby the entire editing process can be formulated as consecutive, incremental tree transformations. To show the unique benefits of modeling tree edits directly, we further propose a novel edit encoder for learning to represent edits, as well as an imitation learning method that allows the editor to be more robust. We evaluate our proposed editor on two source code edit datasets, where results show that, with the proposed edit encoder, our editor significantly improves accuracy over previous approaches that generate the edited program directly in one pass. Finally, we demonstrate that training our editor to imitate experts and correct its mistakes dynamically can further improve its performance.

Recent methods for learning unsupervised visual representations, dubbed contrastive learning, optimize the noise-contrastive estimation (NCE) bound on mutual information between two transformations of an image. NCE typically uses randomly sampled negative examples to normalize the objective, but this may often include many uninformative examples either because they are too easy or too hard to discriminate. Taking inspiration from metric learning, we show that choosing semi-hard negatives can yield stronger contrastive representations. To do this, we introduce a family of mutual information estimators that sample negatives conditionally -- in a "ring" around each positive. We prove that these estimators remain lower-bounds of mutual information, with higher bias but lower variance than NCE. Experimentally, we find our approach, applied on top of existing models (IR, CMC, and MoCo) improves accuracy by 2-5% absolute points in each case, measured by linear evaluation on four standard image benchmarks. Moreover, we find continued benefits when transferring features to a variety of new image distributions from the Meta-Dataset collection and to a variety of downstream tasks such as object detection, instance segmentation, and key-point detection.

We ask the following question: what training information is required to design an effective outlier/out-of-distribution (OOD) detector, i.e., detecting samples that lie far away from training distribution? Since unlabeled data is easily accessible for many applications, the most compelling approach is to develop detectors based on only unlabeled in-distribution data. However, we observe that most existing detectors based on unlabeled data perform poorly, often equivalent to a random prediction. In contrast, existing state-of-the-art OOD detectors achieve impressive performance but require access to fine-grained data labels for supervised training. We propose SSD, an outlier detector based on only unlabeled in-distribution data. We use self-supervised representation learning followed by a Mahalanobis distance based detection in the feature space. We demonstrate that SSD outperforms most existing detectors based on unlabeled data by a large margin. Additionally, SSD even achieves performance on par, and sometimes even better, with supervised training based detectors. Finally, we expand our detection framework with two key extensions. First, we formulate few-shot OOD detection, in which the detector has access to only one to five samples from each class of the targeted OOD dataset. Second, we extend our framework to incorporate training data labels, if available. We find that our novel detection framework based on SSD displays enhanced performance with these extensions, and achieves state-of-the-art performance. Our code is publicly available at https://github.com/inspire-group/SSD.

Can deep learning solve multiple, very different tasks simultaneously? We investigate how the representations of the underlying tasks affect the ability of a single neural network to learn them jointly. We present theoretical and empirical findings that a single neural network is capable of simultaneously learning multiple tasks from a combined data set, for a variety of methods for representing tasks---for example, when the distinct tasks are encoded by well-separated clusters or decision trees over some task-code attributes. Indeed, more strongly, we present a novel analysis that shows that families of simple programming-like constructs for the codes encoding the tasks are learnable by two-layer neural networks with standard training. We study more generally how the complexity of learning such combined tasks grows with the complexity of the task codes; we find that learning many tasks can be provably hard, even though the individual tasks are easy to learn. We provide empirical support for the usefulness of the learning bounds by training networks on clusters, decision trees, and SQL-style aggregation.

As large scale-graphs become increasingly more prevalent, it poses significant computational challenges to process, extract and analyze large graph data. Graph coarsening is one popular technique to reduce the size of a graph while maintaining essential properties. Despite rich graph coarsening literature, there is only limited exploration of data-driven method in the field. In this work, we leverage the recent progress of deep learning on graphs for graph coarsening. We first propose a framework for measuring the quality of coarsening algorithm and show that depending on the goal, we need to carefully choose the Laplace operator on the coarse graph and associated projection/lift operators. Motivated by the observation that the current choice of edge weight for the coarse graph may be sub-optimal, we parametrize the weight assignment map with graph neural networks and train it to improve the coarsening quality in an unsupervised way. Through extensive experiments on both synthetic and real networks, we demonstrate that our method significantly improves common graph coarsening methods under various metrics, reduction ratios, graph sizes, and graph types. It generalizes to graphs of larger size (more than $25\times$ of training graphs), adaptive to different losses (both differentiable and non-differentiable), and scales to much larger graphs than previous work.

Understanding human behavior from observed data is critical for transparency and accountability in decision-making. Consider real-world settings such as healthcare, in which modeling a decision-maker’s policy is challenging—with no access to underlying states, no knowledge of environment dynamics, and no allowance for live experimentation. We desire learning a data-driven representation of decision- making behavior that (1) inheres transparency by design, (2) accommodates partial observability, and (3) operates completely offline. To satisfy these key criteria, we propose a novel model-based Bayesian method for interpretable policy learning (“Interpole”) that jointly estimates an agent’s (possibly biased) belief-update process together with their (possibly suboptimal) belief-action mapping. Through experiments on both simulated and real-world data for the problem of Alzheimer’s disease diagnosis, we illustrate the potential of our approach as an investigative device for auditing, quantifying, and understanding human decision-making behavior.

Model Agnostic Meta-Learning (MAML) is one of the most representative of gradient-based meta-learning algorithms. MAML learns new tasks with a few data samples using inner updates from a meta-initialization point and learns the meta-initialization parameters with outer updates. It has recently been hypothesized that representation reuse, which makes little change in efficient representations, is the dominant factor in the performance of the meta-initialized model through MAML in contrast to representation change, which causes a significant change in representations. In this study, we investigate the necessity of representation change for the ultimate goal of few-shot learning, which is solving domain-agnostic tasks. To this aim, we propose a novel meta-learning algorithm, called BOIL (Body Only update in Inner Loop), which updates only the body (extractor) of the model and freezes the head (classifier) during inner loop updates. BOIL leverages representation change rather than representation reuse. A frozen head cannot achieve better results than even a random guessing classifier at the initial point of new tasks, and feature vectors (representations) have to move quickly to their corresponding frozen head vectors. We visualize this property using cosine similarity, CKA, and empirical results without the head. Although the inner loop updates purely hinge on representation change, BOIL empirically shows significant performance improvement over MAML, particularly on cross-domain tasks. The results imply that representation change in gradient-based meta-learning approaches is a critical component.

We introduce a deep and light-weight transformer, DeLighT, that delivers similar or better performance than standard transformer-based models with significantly fewer parameters. DeLighT more efficiently allocates parameters both (1) within each Transformer block using the DeLighT transformation, a deep and light-weight transformation and (2) across blocks using block-wise scaling, that allows for shallower and narrower DeLighT blocks near the input and wider and deeper DeLighT blocks near the output. Overall, DeLighT networks are 2.5 to 4 times deeper than standard transformer models and yet have fewer parameters and operations. Experiments on benchmark machine translation and language modeling tasks show that DeLighT matches or improves the performance of baseline Transformers with 2 to 3 times fewer parameters on average.

Formulating scalable probabilistic regression models with reliable uncertainty estimates has been a long-standing challenge in machine learning research. Recently, casting probabilistic regression as a multi-task learning problem in terms of conditional latent variable (CLV) models such as the Neural Process (NP) has shown promising results. In this paper, we focus on context aggregation, a central component of such architectures, which fuses information from multiple context data points. So far, this aggregation operation has been treated separately from the inference of a latent representation of the target function in CLV models. Our key contribution is to combine these steps into one holistic mechanism by phrasing context aggregation as a Bayesian inference problem. The resulting Bayesian Aggregation (BA) mechanism enables principled handling of task ambiguity, which is key for efficiently processing context information. We demonstrate on a range of challenging experiments that BA consistently improves upon the performance of traditional mean aggregation while remaining computationally efficient and fully compatible with existing NP-based models.

Many real-world applications such as robotics provide hard constraints on power and compute that limit the viable model complexity of Reinforcement Learning (RL) agents. Similarly, in many distributed RL settings, acting is done on un-accelerated hardware such as CPUs, which likewise restricts model size to prevent intractable experiment run times. These "actor-latency" constrained settings present a major obstruction to the scaling up of model complexity that has recently been extremely successful in supervised learning. To be able to utilize large model capacity while still operating within the limits imposed by the system during acting, we develop an "Actor-Learner Distillation" (ALD) procedure that leverages a continual form of distillation that transfers learning progress from a large capacity learner model to a small capacity actor model. As a case study, we develop this procedure in the context of partially-observable environments, where transformer models have had large improvements over LSTMs recently, at the cost of significantly higher computational complexity. With transformer models as the learner and LSTMs as the actor, we demonstrate in several challenging memory environments that using Actor-Learner Distillation largely recovers the clear sample-efficiency gains of the transformer learner model while maintaining the fast inference and reduced total training time of the LSTM actor model.

Tight and efficient neural network bounding is of critical importance for the scaling of neural network verification systems. A number of efficient specialised dual solvers for neural network bounds have been presented recently, but they are often too loose to verify more challenging properties. This lack of tightness is linked to the weakness of the employed relaxation, which is usually a linear program of size linear in the number of neurons. While a tighter linear relaxation for piecewise linear activations exists, it comes at the cost of exponentially many constraints and thus currently lacks an efficient customised solver. We alleviate this deficiency via a novel dual algorithm that realises the full potential of the new relaxation by operating on a small active set of dual variables. Our method recovers the strengths of the new relaxation in the dual space: tightness and a linear separation oracle. At the same time, it shares the benefits of previous dual approaches for weaker relaxations: massive parallelism, GPU implementation, low cost per iteration and valid bounds at any time. As a consequence, we obtain better bounds than off-the-shelf solvers in only a fraction of their running time and recover the speed-accuracy trade-offs of looser dual solvers if the computational budget is small. We demonstrate that this results in significant formal verification speed-ups.

Knowledge distillation, in which a student model is trained to mimic a teacher model, has been proved as an effective technique for model compression and model accuracy boosting. However, most knowledge distillation methods, designed for image classification, have failed on more challenging tasks, such as object detection. In this paper, we suggest that the failure of knowledge distillation on object detection is mainly caused by two reasons: (1) the imbalance between pixels of foreground and background and (2) lack of distillation on the relation between different pixels. Observing the above reasons, we propose attention-guided distillation and non-local distillation to address the two problems, respectively. Attention-guided distillation is proposed to find the crucial pixels of foreground objects with attention mechanism and then make the students take more effort to learn their features. Non-local distillation is proposed to enable students to learn not only the feature of an individual pixel but also the relation between different pixels captured by non-local modules. Experiments show that our methods achieve excellent AP improvements on both one-stage and two-stage, both anchor-based and anchor-free detectors. For example, Faster RCNN (ResNet101 backbone) with our distillation achieves 43.9 AP on COCO2017, which is 4.1 higher than the baseline. Codes have been released on Github.

Intrinsically motivated artificial agents learn advantageous behavior without externally-provided rewards. Previously, it was shown that maximizing mutual information between agent actuators and future states, known as the empowerment principle, enables unsupervised stabilization of dynamical systems at upright positions, which is a prototypical intrinsically motivated behavior for upright standing and walking. This follows from the coincidence between the objective of stabilization and the objective of empowerment. Unfortunately, sample-based estimation of this kind of mutual information is challenging. Recently, various variational lower bounds (VLBs) on empowerment have been proposed as solutions; however, they are often biased, unstable in training, and have high sample complexity. In this work, we propose an alternative solution based on a trainable representation of a dynamical system as a Gaussian channel, which allows us to efficiently calculate an unbiased estimator of empowerment by convex optimization. We demonstrate our solution for sample-based unsupervised stabilization on different dynamical control systems and show the advantages of our method by comparing it to the existing VLB approaches. Specifically, we show that our method has a lower sample complexity, is more stable in training, possesses the essential properties of the empowerment function, and allows estimation of empowerment from images. Consequently, our method opens a path to wider and easier adoption of empowerment for various applications.

When a missing process depends on the missing values themselves, it needs to be explicitly modelled and taken into account while doing likelihood-based inference. We present an approach for building and fitting deep latent variable models (DLVMs) in cases where the missing process is dependent on the missing data. Specifically, a deep neural network enables us to flexibly model the conditional distribution of the missingness pattern given the data. This allows for incorporating prior information about the type of missingness (e.g.~self-censoring) into the model. Our inference technique, based on importance-weighted variational inference, involves maximising a lower bound of the joint likelihood. Stochastic gradients of the bound are obtained by using the reparameterisation trick both in latent space and data space. We show on various kinds of data sets and missingness patterns that explicitly modelling the missing process can be invaluable.

Several works have shown that the regularization mechanisms underlying deep neural networks' generalization performances are still poorly understood. In this paper, we hypothesize that deep neural networks are regularized through their ability to extract meaningful clusters among the samples of a class. This constitutes an implicit form of regularization, as no explicit training mechanisms or supervision target such behaviour. To support our hypothesis, we design four different measures of intraclass clustering, based on the neuron- and layer-level representations of the training data. We then show that these measures constitute accurate predictors of generalization performance across variations of a large set of hyperparameters (learning rate, batch size, optimizer, weight decay, dropout rate, data augmentation, network depth and width).

In this paper, we present a novel approach for conformal prediction (CP), in which we aim to identify a set of promising prediction candidates---in place of a single prediction. This set is guaranteed to contain a correct answer with high probability, and is well-suited for many open-ended classification tasks. In the standard CP paradigm, the predicted set can often be unusably large and also costly to obtain. This is particularly pervasive in settings where the correct answer is not unique, and the number of total possible answers is high. We first expand the CP correctness criterion to allow for additional, inferred "admissible" answers, which can substantially reduce the size of the predicted set while still providing valid performance guarantees. Second, we amortize costs by conformalizing prediction cascades, in which we aggressively prune implausible labels early on by using progressively stronger classifiers---again, while still providing valid performance guarantees. We demonstrate the empirical effectiveness of our approach for multiple applications in natural language processing and computational chemistry for drug discovery.

Over-parameterized models, such as large deep networks, often exhibit a double descent phenomenon, whereas a function of model size, error first decreases, increases, and decreases at last. This intriguing double descent behavior also occurs as a function of training epochs and has been conjectured to arise because training epochs control the model complexity. In this paper, we show that such epoch-wise double descent occurs for a different reason: It is caused by a superposition of two or more bias-variance tradeoffs that arise because different parts of the network are learned at different epochs, and mitigating this by proper scaling of stepsizes can significantly improve the early stopping performance. We show this analytically for i) linear regression, where differently scaled features give rise to a superposition of bias-variance tradeoffs, and for ii) a wide two-layer neural network, where the first and second layers govern bias-variance tradeoffs. Inspired by this theory, we study two standard convolutional networks empirically and show that eliminating epoch-wise double descent through adjusting stepsizes of different layers improves the early stopping performance.

Thompson Sampling (TS) is one of the most effective algorithms for solving contextual multi-armed bandit problems. In this paper, we propose a new algorithm, called Neural Thompson Sampling, which adapts deep neural networks for both exploration and exploitation. At the core of our algorithm is a novel posterior distribution of the reward, where its mean is the neural network approximator, and its variance is built upon the neural tangent features of the corresponding neural network. We prove that, provided the underlying reward function is bounded, the proposed algorithm is guaranteed to achieve a cumulative regret of $O(T^{1/2})$, which matches the regret of other contextual bandit algorithms in terms of total round number $T$. Experimental comparisons with other benchmark bandit algorithms on various data sets corroborate our theory.

From the perspectives of expressive power and learning, this work compares multi-layer Graph Neural Networks (GNNs) with a simplified alternative that we call Graph-Augmented Multi-Layer Perceptrons (GA-MLPs), which first augments node features with certain multi-hop operators on the graph and then applies learnable node-wise functions. From the perspective of graph isomorphism testing, we show both theoretically and numerically that GA-MLPs with suitable operators can distinguish almost all non-isomorphic graphs, just like the Weisfeiler-Lehman (WL) test and GNNs. However, by viewing them as node-level functions and examining the equivalence classes they induce on rooted graphs, we prove a separation in expressive power between GA-MLPs and GNNs that grows exponentially in depth. In particular, unlike GNNs, GA-MLPs are unable to count the number of attributed walks. We also demonstrate via community detection experiments that GA-MLPs can be limited by their choice of operator family, whereas GNNs have higher flexibility in learning.